![CAS 1352794-86-5 Propanoic acid, 2-[(3-bromo-4-pyridinyl)thio]-2-methyl-, ethyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1352794-86-5.gif)
CAS RN: 1352794-86-5
Propanoic acid, 2-[(3-bromo-4-pyridinyl)thio]-2-methyl-, ethyl ester
- Product code: SSC-043376
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
1352794-86-5 / ethyl 2-[(3-bromo-4-pyridinyl)sulfanyl]-2-methylpropanoate
Basic Information
CAS
1352794-86-5
Multi CAS
No
Molecular Formula
C11H14BrNO2S
Molecular Weight
304.210000
Exact Mass
302.992860
SMILES
CCOC(=O)C(C)(C)SC1=C(C=NC=C1)Br
InChI
InChI=1S/C11H14BrNO2S/c1-4-15-10(14)11(2,3)16-9-5-6-13-7-8(9)12/h5-7H,4H2,1-3H3
InChIKey
UFKIVTJCWTUKBY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
68.51
TPSA
39.19
LogP / Solubility
WLOGP
3.28
MLOGP
2.9
XLogP3
2.9
Consensus LogP
3.03
Log S (ESOL)
-3.8
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.42
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.84
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.25
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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![CAS 1352810-33-3 (R)-2,2′,3,3′-Tetrahydro-6,6′-bis(4-nitrophenyl)-1,1′-spirobi[1H-indene]-7,7′-diol molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1352810-33-3.gif)
![CAS 1352810-34-4 (R)-2,2′,3,3′-Tetrahydro-6,6′-bis([1,1′:3′,1”-terphenyl]-5′-yl)-1,1′-spirobi[1H-indene]-7,7′-diol,99%e.e. molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1352810-34-4.gif)
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